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600-18-0

Basic Information
CAS No.: 600-18-0
Name: 2-Oxobutyric acid
Article Data: 112
Molecular Structure:
Molecular Structure of 600-18-0 (2-Oxobutyric acid)
Formula: C4H6O3
Molecular Weight: 102.09
Synonyms: 2-Oxobutyric acid
EINECS: 209-986-9
Density: 1.182 g/cm3
Melting Point: 30-34 °C(lit.)
Boiling Point: 177.8 °C at 760 mmHg
Flash Point: 65 °C
Appearance: Colourless to almost colourless crystals
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 54.37000
LogP: 0.05010
Synthetic route
22059-21-8

aminocyclopropane-1-carboxylic acid

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
With tris(hydroxymethyl) aminomethane buffer at 30℃; for 1h; ACC deaminase;100%
With 1-aminocyclopropane-1-carboxylic acid deaminase from Pseudomonas sp. pH=8; aq. TAPS buffer; Enzymatic reaction;
80465-30-1

N-carboxy 2-amino-2-butenoic acid anhydride

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
With sodium hydroxide In tetrahydrofuran for 0.5h; Ambient temperature;95%
80490-44-4

4-ethyl-4-hydroxy-3-phenylisoxazoline-5-one

A

600-18-0

2-Oxobutyric acid

B

100-47-0

benzonitrile

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In benzene for 1h; Heating;A 95%
B n/a

threo-(+/-)-2,3-Dihydroxybutyric acid sodium salt

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
CoCl2 at 25℃; for 24h; Pseudomonas putida 5D3A, Tris-HCl buffer;47%
116130-11-1

(+/-)-(Z)-9-methylchorismic acid

A

600-18-0

2-Oxobutyric acid

B

4658-69-9

α-keto-β-phenylbutyric acid

C

116130-27-9

1-(2-Carboxy-1-methyl-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-dienecarboxylic acid

D

99-96-7

4-hydroxy-benzoic acid

Conditions
ConditionsYield
In water-d2 at 30℃; Product distribution; Rate constant; uncatalysed and nish chorismate mutase catalyst;A 23%
B 42%
C 34%
D 23%
590-93-2

2-Butynoic acid

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
With water; ruthenium trichloride at 80 - 100℃; for 12 - 36h; pH=1.3 - 2.0; Product distribution / selectivity;35%
With water; di[triaqua{2,6-di(phenylthiomethyl)pyridine}ruthenium(III)] tri-sulphate at 80℃; for 12h; pH=2.0; Product distribution / selectivity;28%
With water; rhodium(III) chloride at 100℃; for 24h; pH=1.3; Product distribution / selectivity;8%
With water; di[triaqua{2,6-di(phenylthiomethyl)pyridine}rhodium(III)] tri-sulphate at 80℃; for 12h; pH=2.0; Product distribution / selectivity;4%
With water; iridium(III) chloride at 100℃; for 24h; pH=1.3; Product distribution / selectivity;2%
56-23-5

tetrachloromethane

36297-22-0

(E)-2-bromo-2-butenoic acid

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
at 95 - 97℃; Geschwindigkeit;
56-23-5

tetrachloromethane

5405-34-5

(Z)-2-bromobut-2-enoic acid

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
at 95 - 97℃; Geschwindigkeit;
69016-02-0

N,N-diethyl 2-ketobutyramide

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
With hydrogenchloride Erhitzen;
10544-63-5

ethyl crotonate

600-18-0

2-Oxobutyric acid

Conditions
ConditionsYield
With bromine anschliesendes Erwaermen mit Piperidin in Aethanol und Erhitzen des Reaktionsprodukts mit wss. Schwefelsaeure;
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    2-Oxobutyric acid Chemical Properties Melting point 30-34 °C(lit.) Boiling point 84 °C20 mm Hg(lit.) density 1.2000 FEMA 3723 | 2-OXOBUTYRIC ACID refractive index 1.3972 (estimate) Fp 179 °F storage temp. &minu

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Specification

The 2-Oxobutyric acid is an organic compound with the formula C4H6O3. The IUPAC name of this chemical is 2-oxobutanoic acid. With the CAS registry number 600-18-0, it is also named as methyl-Pyruvic acid. The product's category is Pharmaceutical Raw Materials.

Physical properties about 2-Oxobutyric acid are: (1)ACD/LogP: -0.71; (2)ACD/LogD (pH 5.5): -3.51; (3)ACD/LogD (pH 7.4): -4.42; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.427; (13)Molar Refractivity: 22.17 cm3; (14)Molar Volume: 86.3 cm3; (15)Polarizability: 8.79×10-24cm3; (16)Surface Tension: 40.8 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 65 °C; (19)Enthalpy of Vaporization: 45.66 kJ/mol; (20)Boiling Point: 177.8 °C at 760 mmHg; (21)Vapour Pressure: 0.482 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-amino-cyclopropanecarboxylic acid. This reaction will need reagent 0.1 M tris(hydroxymethyl) aminomethane buffer (pH 8.5). The reaction time is 60 min with reaction temperature of 30 °C. The yield is about 100%.



Uses of 2-Oxobutyric acid: it can be used to produce 2-oxo-butyric acid ethyl ester by heating. It will need reagent HCl.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)O)CC
(2)InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
(3)InChIKey: TYEYBOSBBBHJIV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
(5)Std. InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N